CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190213 (2532392)

Formula C₃₃H₄₃F₃N₄O₇

MW 664.72

InChIKey QOTVXHVQJYHEFL-XJPFNCMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.27

logP 5.4578

PSA 155.69

MR 170.647

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.83219

PM7_Total_Energy_ev -8844.96131

PM7_Electronic_Energy_ev -96966.74611

PM7_Dipole_Debye 4.71687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 568.83

PM7_COSMO_Volue_cubic_ang 794.07

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.0619476978236255

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 1-(trifluoromethyl)cyclohexanecarboxylate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)C3(CCCCC3)C(F)(F)F)CC4C(=O)NCCC4)CC(C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)C1(CCCCC1)C(F)(F)F)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/f/h37,39-40H

InChI_3D 1S/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t20-,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,26,14,15,16,1,17,18,2,3,19,20,21,29,28,4,27,32,22,5,6,30,31,8,12,7,9,13,10,11,23,33,45,46,47,35,34,37,36,41,38,42,39,40,43,44/E:(1,2)(5,6)(12,13)(34,35,36)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;;s8;;;;;s14;s14;;s17;s15;s16;s17;s9s18;s11s19s20;;;;s12;s22;;s12s28;s13s29;s24s25s29;s23;s6s8;s9s21;s10s31;s13s30;d9;d10;d11;d12;d13;s7s26;s11s27;s33;s33;s33;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s36;s37;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;6.9935,5.8317,0;4.2858,.5024,0;9.6518,.4046,0;7.6517,2.1365,0;5.7858,.6364,0;12.4175,-1.7947,0;12.2447,-.8097,0;11.6546,-2.4412,0;5.02,5.4766,0;5.6666,4.7137,0;11.2994,-.4678,0;10.7093,-2.0994,0;5.3619,6.4219,0;6.6516,4.8865,0;10.5269,-1.1109,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.1518,1.2705,0;6.6517,3.1365,0;5.7859,-1.3636,0;6.6517,2.1365,0;5.7859,-.3636,0;5.786,-2.3636,0;8.8849,-1.716,0;2.6938,1.3169,0;6.3504,6.6042,0;4.7859,-.3636,0;6.6518,1.1365,0;7.9785,6.0044,0;4.7857,1.3684,0;10.1518,1.2706,0;8.1517,3.0026,0;4.9197,1.1364,0;.8675,-1.4978,0;8.6518,.4045,0;8.5391,-.7777,0;9.2306,-2.6543,0;7.9465,-2.0618,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;12.6688,-2.2269,0;12.8871,-1.6232,0;12.7447,-.8096,0;12.331,-.3172,0;11.4059,-2.875,0;12.0389,-2.7611,0;4.5863,5.7253,0;4.7001,5.0923,0;5.2343,4.4624,0;5.8381,4.244,0;11.5494,-.0348,0;10.917,-.1457,0;10.2093,-2.1023,0;10.6244,-2.5921,0;5.359,6.9219,0;4.8692,6.5068,0;7.1441,4.8002,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;8.5848,1.5206,0;7.7188,1.0205,0;6.1517,3.1364,0;7.1517,3.1365,0;5.2859,-1.3636,0;6.2859,-1.3636,0;6.1517,2.1364,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;6.5205,7.0744,0;4.5359,-.7967,0;7.0848,.8865,0;

Duplicates CHEMBL5190213

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190213.sdf

Formula	C₃₃H₄₃F₃N₄O₇
MW	664.72
InChIKey	QOTVXHVQJYHEFL-XJPFNCMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.27
logP	5.4578
PSA	155.69
MR	170.647
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.83219
PM7_Total_Energy_ev	-8844.96131
PM7_Electronic_Energy_ev	-96966.74611
PM7_Dipole_Debye	4.71687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	568.83
PM7_COSMO_Volue_cubic_ang	794.07
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.0619476978236255
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 1-(trifluoromethyl)cyclohexanecarboxylate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)C3(CCCCC3)C(F)(F)F)CC4C(=O)NCCC4)CC(C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)C1(CCCCC1)C(F)(F)F)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/f/h37,39-40H
InChI_3D	1S/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t20-,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,26,14,15,16,1,17,18,2,3,19,20,21,29,28,4,27,32,22,5,6,30,31,8,12,7,9,13,10,11,23,33,45,46,47,35,34,37,36,41,38,42,39,40,43,44/E:(1,2)(5,6)(12,13)(34,35,36)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;;s8;;;;;s14;s14;;s17;s15;s16;s17;s9s18;s11s19s20;;;;s12;s22;;s12s28;s13s29;s24s25s29;s23;s6s8;s9s21;s10s31;s13s30;d9;d10;d11;d12;d13;s7s26;s11s27;s33;s33;s33;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s36;s37;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;6.9935,5.8317,0;4.2858,.5024,0;9.6518,.4046,0;7.6517,2.1365,0;5.7858,.6364,0;12.4175,-1.7947,0;12.2447,-.8097,0;11.6546,-2.4412,0;5.02,5.4766,0;5.6666,4.7137,0;11.2994,-.4678,0;10.7093,-2.0994,0;5.3619,6.4219,0;6.6516,4.8865,0;10.5269,-1.1109,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.1518,1.2705,0;6.6517,3.1365,0;5.7859,-1.3636,0;6.6517,2.1365,0;5.7859,-.3636,0;5.786,-2.3636,0;8.8849,-1.716,0;2.6938,1.3169,0;6.3504,6.6042,0;4.7859,-.3636,0;6.6518,1.1365,0;7.9785,6.0044,0;4.7857,1.3684,0;10.1518,1.2706,0;8.1517,3.0026,0;4.9197,1.1364,0;.8675,-1.4978,0;8.6518,.4045,0;8.5391,-.7777,0;9.2306,-2.6543,0;7.9465,-2.0618,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;12.6688,-2.2269,0;12.8871,-1.6232,0;12.7447,-.8096,0;12.331,-.3172,0;11.4059,-2.875,0;12.0389,-2.7611,0;4.5863,5.7253,0;4.7001,5.0923,0;5.2343,4.4624,0;5.8381,4.244,0;11.5494,-.0348,0;10.917,-.1457,0;10.2093,-2.1023,0;10.6244,-2.5921,0;5.359,6.9219,0;4.8692,6.5068,0;7.1441,4.8002,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;8.5848,1.5206,0;7.7188,1.0205,0;6.1517,3.1364,0;7.1517,3.1365,0;5.2859,-1.3636,0;6.2859,-1.3636,0;6.1517,2.1364,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;6.5205,7.0744,0;4.5359,-.7967,0;7.0848,.8865,0;
Duplicates	CHEMBL5190213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190213.sdf